N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine

C21H15F2N5O3 — CID 11373593

IUPACN-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)cc1F
InChIInChI=1S/C21H15F2N5O3/c22-15-5-3-12(8-16(15)23)10-25-19-14(2-1-7-24-19)20-27-28-21(31-20)26-13-4-6-17-18(9-13)30-11-29-17/h1-9H,10-11H2,(H,24,25)(H,26,28)
InChIKeyPTMPRPHKSDMVBM-UHFFFAOYSA-N
MW423.38 g/mol
LogP4.49
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine

N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine (PubChem CID 11373593) has the molecular formula C21H15F2N5O3 and a molecular weight of 423.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine
PubChem CID11373593
Molecular FormulaC21H15F2N5O3
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)cc1F
InChIInChI=1S/C21H15F2N5O3/c22-15-5-3-12(8-16(15)23)10-25-19-14(2-1-7-24-19)20-27-28-21(31-20)26-13-4-6-17-18(9-13)30-11-29-17/h1-9H,10-11H2,(H,24,25)(H,26,28)
InChIKeyPTMPRPHKSDMVBM-UHFFFAOYSA-N
XLogP4.49
TPSA94.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

CID 5147155
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CID 5147157
CID 5147157
CID 5147158
CID 5147158
CID 44442395
CID 44442395
CID 44442396
CID 44442396
CID 23644894
CID 23644894
CID 23644896
CID 23644896
CID 5147156
CID 5147156
CID 11258149
CID 11258149
CID 11451846
CID 11451846
CID 11583341
CID 11583341
CID 11705461
CID 11705461

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine (CID 11373593) is N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine is Fc1ccc(CNc2ncccc2-c2nnc(Nc3ccc4c(c3)OCO4)o2)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is PTMPRPHKSDMVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3/c22-15-5-3-12(8-16(15)23)10-25-19-14(2-1-7-24-19)20-27-28-21(31-20)26-13-4-6-17-18(9-13)30-11-29-17/h1-9H,10-11H2,(H,24,25)(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine?
N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 423.38 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[2-[(3,4-difluorophenyl)methylamino]-3-pyridinyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 11373593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).